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Predicting hydrogen storage at 298 K in activated carbons

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Abstract

Vehicular hydrogen has been stored in special tanks at very high pressures (700 bar) with obvious disadvantages in the energy cost of compression and safety. The use of adsorbed H2 instead of compressed H2 can be a solution to enable safer and more economical storage. Conducting experimental studies of H2 adsorption at high pressures may present operational difficulties and risks. In this study we propose the prediction of H2 adsorption up to 700 bar using the Monte Carlo algorithm in the grand canonical ensemble and the representative pores method. The prediction was carried out in eight commercial activated carbons, the results showed a good agreement between the experimental and simulated data. It was possible to determine the maximum pressure where the highest adsorption of H2 occurs at 298 K with emphasis on Maxsorb that reached 6.14 wt % at 700 bar, near the US Department of Energy (DOE) target value of 6.5 wt%.

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Acknowledgements

The authors wish to acknowledge financial support for this study from CAPES, CNPq and FUNCAP and the use of the computer cluster at National Laboratory of Scientific Computing (LNCC/MCTI, Brazil).

Funding

This work has been financially supported by Fundação Cearense de Apoio ao Desenvolvimento Científico e Tecnológico (FUNCAP), Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES), and Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq).

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Authors and Affiliations

  1. Laboratory of Modeling and 3D visualization – GPSA, Dept. Eng. Química, Universidade Federal do Ceará, Campus do Pici, Bl. 709, Fortaleza, Ce, 60455-760, Brazil

    José C. A. Oliveira, Daniel V. Gonçalves & Sebastião M. P. Lucena

  2. Institute of Chemistry, Universidade Federal do Rio Grande do Norte, Natal, RN, 59078-970, Brazil

    Danielle L. Montenegro

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  1. José C. A. Oliveira
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  2. Daniel V. Gonçalves
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  3. Danielle L. Montenegro
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  4. Sebastião M. P. Lucena
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Contributions

JCAO: Conceptualization, methodology, original draft preparation and Monte Carlo simulation. DVG: Conceptualization, methodology and writing. DLM: Writing, review and editing. SMPL: Conceptualization, methodology, writing, review and editing.

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Correspondence to Sebastião M. P. Lucena.

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Oliveira, J.C.A., Gonçalves, D.V., Montenegro, D.L. et al. Predicting hydrogen storage at 298 K in activated carbons. Adsorption (2023). https://doi.org/10.1007/s10450-023-00423-w

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